[2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate

C15H12F6I2O6 — CID 162509531

IUPAC[2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate
SMILESCC(COC(=O)c1cc(I)cc(I)c1O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H12F6I2O6/c1-6(4-28-11(25)8-2-7(22)3-9(23)10(8)24)5-29-12(26)13(27,14(16,17)18)15(19,20)21/h2-3,6,24,27H,4-5H2,1H3
InChIKeyJEVNVKFZLWLAQS-UHFFFAOYSA-N
MW656.05 g/mol
LogP3.79
Rot. Bonds6

About [2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate

[2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate (PubChem CID 162509531) has the molecular formula C15H12F6I2O6 and a molecular weight of 656.05 g/mol. Its IUPAC name is [2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate.

Molecular Properties

Compound Name[2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate
PubChem CID162509531
Molecular FormulaC15H12F6I2O6
Molecular Weight656.05 g/mol
Exact Mass655.86
IUPAC Name[2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate
SMILESCC(COC(=O)c1cc(I)cc(I)c1O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H12F6I2O6/c1-6(4-28-11(25)8-2-7(22)3-9(23)10(8)24)5-29-12(26)13(27,14(16,17)18)15(19,20)21/h2-3,6,24,27H,4-5H2,1H3
InChIKeyJEVNVKFZLWLAQS-UHFFFAOYSA-N
XLogP3.79
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.05
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybutyl] 2-hydroxy-3,5-diiodobenzoate
CID 170393155
methyl 2-hydroxy-3,5-diiodobenzoate
CID 3695482
[2-[(2-hydroxy-3,5-diiodobenzoyl)oxymethyl]-3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl] 2-hydroxy-3,5-diiodobenzoate
CID 154609304
1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid
CID 167667697
2,2-difluoro-3-hydroxy-3-methyl-4-(2,3,5-triiodobenzoyl)oxybutanoate
CID 164747107
2-fluoro-3-(2-hydroxy-3-iodo-5-methylbenzoyl)oxy-2-methylpropanoic acid
CID 156523088
2-hydroxy-3,5-diiodo-N-methoxybenzamide
CID 60717158
2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate
CID 164747728
N-ethoxy-2-hydroxy-3,5-diiodobenzamide
CID 60717182
2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid
CID 79265847
potassium 2-hydroxy-3,5-diiodobenzoate
CID 23716296
3-(2-acetamido-3,5-diiodobenzoyl)oxy-2,2-difluoropropanoate
CID 162452270

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate?
The IUPAC name of [2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate (CID 162509531) is [2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate.
What is the SMILES notation for [2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate?
The canonical SMILES for [2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate is CC(COC(=O)c1cc(I)cc(I)c1O)COC(=O)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate?
The InChIKey is JEVNVKFZLWLAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6I2O6/c1-6(4-28-11(25)8-2-7(22)3-9(23)10(8)24)5-29-12(26)13(27,14(16,17)18)15(19,20)21/h2-3,6,24,27H,4-5H2,1H3.
What are the key properties of [2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate?
[2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate has a molecular weight of 656.05 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxypropyl] 2-hydroxy-3,5-diiodobenzoate is sourced from PubChem (CID 162509531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).